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wrappers/python/openmm/app/pdbfile.py
Line 343: `if is_quantity(positions):`, but `positions` is a list, the type of it's elements are `Quantity`. Therefore, the next line `positions = positions.valu…
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Hello, I encounter this error when trying to generate the topology:
```
OpenMMException Traceback (most recent call last)
in ()
67
68 # solvate it in 0.15 …
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**Description**
`Interchange.parse_raw()` yields a `KeyError: 'name'` when passing a JSON generated from an Interchange object that was created from an OpenMM System & Topology (via `Interchange.fr…
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It was mentioned in the meeting the other day that it would be nice to have various water models. I have a OpenMM workflow for some polarizable models that I think would be a good addition.
Quest…
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**Description**
Related to #1048
When building a system with OPC water, if a user passed along a pre-charged water, they might end up with an unexpected set of partial charges in the resultant …
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When using a offxml with a [smirnoff-plugin](https://github.com/openforcefield/smirnoff-plugins) force such as the double exponential non-bonded potential which is implemented as a custom bond and non…
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Hi openMM-plumed devs,
I just compiled the openmm-plumed plugin on Summit (Oak Ridge), and I made some observations that I thought might be helpful to the community.
1) The openmm-plumed plugin…
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it returns following issue PFA scripts
Building system...
Traceback (most recent call last):
File "/home/debanjan/Desktop/openmm/run_openmm_simulation.py", line 44, in
system = forcef…
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Hi,
I'd like to use charge flux model as implemented for AMOEBA in the FF that I am working on.
Is this implemented in OpenMM? That's the impression I got from the paper but I wasn't able to locate …
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### Additional comment:
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